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Al6V2Pt

Alexandria ALEX

Alex-ID: agm003487797 · Space group: Cmmm (#65)

Basic Information

Formula
Al6V2Pt
Alex-ID
agm003487797
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
140.28
ų
Cell a
2.8616
Å
Cell b
7.0899
Å
Cell c
7.7711
Å
α angle
117.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al6V2Pt
Al
6.00 · 66.7%
V
2.00 · 22.2%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2283
eV/atom
Formation energy
-0.2526
eV/atom
Corrected total energy
-49.0722
eV
Raw total energy
-49.0722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.1683
Total magnetisation
1.3435
μB

Additional Information

Prototype ID

AB2C6_672_spg65

Decomposition

Al2Pt AlV Al3V

Computed at

2022-02-23 10:14:48.471279

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003487797).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003487797
data_agm003487797
_cell_length_a     2.86161
_cell_length_b     7.08992
_cell_length_c     7.77109
_cell_angle_alpha  117.15873
_cell_angle_beta   89.99824
_cell_angle_gamma  89.99998
_cell_volume       140.28118
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.99990 0.34716 0.32357 1.00000
  Al2 Al 0.00010 0.02356 0.67641 1.00000
  Al3 Al 0.00010 0.65284 0.67643 1.00000
  Al4 Al 0.50000 0.31329 0.00003 1.00000
  Al5 Al 0.99990 0.97644 0.32359 1.00000
  Al6 Al 0.50000 0.68671 0.99997 1.00000
  V1 V 0.49995 0.68776 0.37560 1.00000
  V2 V 0.50005 0.31224 0.62440 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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